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Molecule
Amyl Cinnamate
CAS: 3487-99-8 · C14H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3487-99-8
- Molecular Formula
- C14H18O2
- Molecular Mass
- 218.30 g/mol
Identifiers
CAS Registry Number
3487-99-8
SMILES
CCCCCOC(=O)C=Cc1ccccc1
InChI Key
QDRJCWZGTMRXCL-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3
Names and Synonyms
- Amyl Cinnamate Synonym
- 2-Propenoic acid, 3-phenyl-, pentyl ester Synonym
- Cinnamic acid, pentyl ester Synonym
- Amyl cinnamate Synonym
- Pentyl cinnamate Synonym
- NSC 46140 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.30 g/mol | CAS Common Chemistry |
| 218.29600000000002 g/mol | RDKit | |
| 218.296 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCC)C=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O2/c1-2-3-7-12-16-14(15)11-10-13-8-5-4-6-9-13/h4-6,8-11H,2-3,7,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QDRJCWZGTMRXCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310-314 °C | CAS Common Chemistry |
| Name | Amyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.433200000000002 | RDKit |
| 3.4332 | RDKit | |
| 3.15 | chempirical lib | |
| Molar Refractivity | 65.96000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 218.130679816 g/mol | RDKit |
| Boiling Point | 104-106 °C @ 0.50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 218.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O2.
